Gaussian 09 GINC-KIMIK2034 CBGUSER 000202407 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 277.6216999999998 0 1 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23264.inp" -scrdir="/scratch/" chk=000202407.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 18 19 20 32 20 7 8 9 8 10 14 30 31 10 14 11 13 15 16 12 20 13 18 21 17 22 23 24 19 25 19 26 27 28 29 1.7284 1.3718 0.9965 1.2111 1.4311 1.4703 1.3941 1.3432 1.4048 1.4199 1.0153 1.0142 1.448 1.4149 1.4277 1.3832 1.4855 1.4044 1.3867 1.4763 1.4253 1.4867 1.0903 1.4044 1.1072 1.1028 1.1001 1.3837 1.0896 1.4045 1.0889 1.098 1.1084 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 20 7 7 8 8 14 14 30 4 4 10 4 4 5 4 4 13 5 5 7 8 8 12 11 11 13 9 9 12 6 6 7 9 9 9 22 22 23 10 10 19 14 14 19 12 12 12 27 27 28 1 1 16 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 32 8 9 9 10 30 31 31 10 14 14 5 11 11 13 15 15 7 16 16 12 20 20 13 18 18 12 21 21 7 17 17 22 23 24 23 24 24 19 25 25 19 26 26 27 28 29 28 29 29 16 17 17 3 11 11 112.3196 105.4674 133.3228 120.2482 106.8633 114.6342 114.5745 110.6923 105.1896 135.572 119.0163 111.3691 118.0686 130.5357 118.0805 121.4621 120.4116 110.7664 127.44 121.7909 120.0146 118.5741 121.3938 119.274 121.3727 119.352 123.0838 118.8959 118.0023 122.5923 119.3331 118.0701 112.7866 111.5394 112.5336 105.6843 107.471 106.3654 116.4402 120.3594 123.2 120.4512 120.2985 119.2444 113.3913 111.7297 111.2288 106.6629 107.0984 106.3228 118.7534 117.7286 123.4854 119.8751 111.0606 128.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 32 32 8 8 9 9 7 7 9 9 7 7 8 8 10 10 8 8 30 30 31 31 4 4 14 14 4 4 10 10 4 4 5 5 4 4 15 15 4 4 4 13 13 13 5 5 7 7 8 8 20 20 8 8 12 12 11 11 18 18 11 11 11 13 13 13 6 6 7 7 10 10 25 25 14 14 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 7 7 7 7 8 8 8 8 9 9 9 9 8 8 10 10 14 14 14 14 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 12 12 12 12 20 20 20 20 13 13 13 13 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 3 11 10 14 10 14 5 11 5 11 13 15 13 15 4 11 7 16 7 17 7 17 5 16 5 16 6 17 6 17 12 20 12 20 12 21 12 21 22 23 24 22 23 24 19 25 19 25 13 18 13 18 2 3 2 3 9 21 9 21 27 28 29 27 28 29 19 26 19 26 1 17 1 17 1 16 1 16 -7.6257 175.324 -5.771 168.4894 162.5863 -23.1533 5.2012 -176.4782 -165.0136 13.307 -178.675 -1.1295 -11.6869 165.8586 -2.211 179.739 -1.6549 178.946 -170.0887 10.6946 -40.5095 140.2737 4.8258 -175.7355 -170.5825 8.8562 -2.5936 176.6325 171.0698 -9.704 -7.0656 174.4328 170.8764 -7.6252 4.1027 -177.4715 -173.4696 4.9562 -33.0517 -151.8054 88.741 144.4372 25.6835 -93.7701 177.2296 -2.5422 -2.1094 178.1189 -0.2889 -179.8678 178.1695 -1.4094 -58.2763 125.0146 123.2437 -53.4654 2.0272 -176.4119 -178.3853 3.1757 162.1863 41.6083 -77.0373 -17.3923 -137.9703 103.3841 -176.388 2.7262 4.3598 -176.526 178.5036 -3.6241 -1.7318 176.1406 -179.5523 2.555 1.3242 -176.5685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9664 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.85D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00346 0.00452 0.00964 0.01377 0.01464 0.01567 0.01604 0.01655 0.01678 0.01751 0.01813 0.01893 0.01930 0.02011 0.02049 0.02057 0.02117 0.02135 0.02163 0.02200 0.02252 0.02618 0.03456 0.05870 0.07061 0.07198 0.07297 0.07647 0.15782 0.15923 0.15934 0.15965 0.15987 0.15993 0.16005 0.16018 0.16049 0.16099 0.16233 0.16330 0.19976 0.23162 0.23409 0.23648 0.24184 0.24415 0.24638 0.24869 0.24908 0.24982 0.25121 0.25140 0.27275 0.27928 0.31770 0.32373 0.32811 0.32955 0.33334 0.33438 0.33634 0.33814 0.33885 0.33988 0.34376 0.34800 0.34877 0.34957 0.35974 0.37253 0.39711 0.40492 0.40650 0.41530 0.42380 0.43688 0.44505 0.44668 0.45156 0.45225 0.45384 0.47588 0.47728 0.48512 0.49897 0.50370 0.54160 0.89720 0.95559 RFO step: Lambda=-7.58103052D-08. 1 2 0.00086837 0.00000045 0.00000041 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45226 2.63363 1.88234 2.37685 2.70736 2.76749 2.64306 2.53810 2.63891 2.64585 1.92272 1.91518 2.73215 2.70746 2.71596 2.63516 2.85534 2.67446 2.65790 2.81678 2.70594 2.86271 2.06665 2.68840 2.08100 2.08214 2.09441 2.63921 2.06065 2.66744 2.06897 2.08426 2.08637 2.08680 1.89739 1.83860 2.34096 2.08805 1.84725 2.05883 2.11559 2.03985 1.82428 2.36489 2.08841 1.95683 2.08398 2.24187 2.06373 2.12840 2.08932 1.95371 2.19189 2.13754 2.09000 2.09333 2.09918 2.05827 2.15020 2.07449 2.16540 2.04653 2.07091 2.19188 2.05543 2.03559 1.96103 1.89706 1.96391 1.89082 1.89363 1.85303 2.02204 2.10687 2.15418 2.11768 2.07863 2.08567 1.93290 1.93311 1.95242 1.90121 1.89343 1.84807 2.07918 2.04958 2.15346 2.12201 1.97191 2.18803 -0.10538 3.08689 -0.08179 2.94006 2.86218 -0.39916 0.08007 -3.09296 -2.89865 0.21149 -3.08371 -0.00562 -0.16173 2.91637 -0.04023 3.13634 -0.01557 3.13711 -3.07035 0.04505 -0.33118 2.78421 0.06400 -3.08828 -2.98109 0.14982 -0.05094 3.11658 2.95717 -0.15849 -0.12833 3.05288 2.97607 -0.12591 0.03369 -3.13680 -3.04587 0.06683 -0.58738 -2.67979 1.55617 2.48981 0.39739 -1.64982 3.09129 -0.03556 -0.03812 3.11822 0.00246 -3.11590 3.10430 -0.01406 -0.75181 2.44273 2.42961 -0.65904 0.04835 -3.06397 -3.11544 0.05543 -2.98744 1.18440 -0.87290 0.17759 -1.93375 2.29213 -3.04953 0.03903 0.06823 -3.12640 3.13183 -0.05840 -0.02496 3.06800 3.13711 0.04338 0.04876 -3.04496 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00011 0.00002 0.00002 -0.00003 0.00022 0.00002 -0.00011 0.00002 0.00006 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00006 0.00005 0.00000 -0.00005 0.00007 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00008 -0.00004 0.00004 -0.00005 0.00007 -0.00020 -0.00019 -0.00013 0.00006 0.00010 -0.00014 -0.00004 -0.00006 0.00008 0.00008 0.00001 -0.00008 -0.00004 -0.00007 0.00011 0.00007 0.00011 -0.00018 -0.00001 -0.00020 0.00020 -0.00001 -0.00001 0.00003 0.00007 -0.00010 0.00004 -0.00001 -0.00002 -0.00002 0.00011 -0.00002 -0.00003 0.00008 -0.00004 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00009 -0.00010 0.00031 0.00009 -0.00032 0.00009 0.00011 -0.00019 -0.00013 0.00007 0.00005 0.00010 0.00025 0.00011 0.00033 -0.00024 -0.00003 -0.00012 -0.00041 0.00016 -0.00013 0.00068 0.00088 0.00029 0.00049 0.00007 0.00039 0.00001 -0.00008 0.00090 0.00113 -0.00059 -0.00036 -0.00008 0.00001 -0.00026 -0.00018 0.00005 -0.00018 0.00030 0.00007 -0.00011 -0.00011 -0.00045 -0.00045 -0.00025 -0.00004 -0.00045 -0.00024 -0.00102 -0.00115 -0.00108 -0.00081 -0.00094 -0.00087 0.00021 0.00019 0.00012 0.00010 0.00015 0.00014 0.00016 0.00015 0.00062 0.00079 0.00061 0.00078 0.00003 -0.00018 0.00004 -0.00017 0.00019 -0.00022 0.00031 0.00018 -0.00023 0.00030 -0.00011 -0.00001 0.00010 0.00021 -0.00012 0.00005 -0.00010 0.00007 0.00000 -0.00017 -0.00010 -0.00027 0.00015 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 0.00003 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0.00010 -0.00007 -0.00003 0.00002 -0.00006 -0.00019 0.00045 0.00011 -0.00033 0.00006 0.00005 -0.00010 -0.00018 0.00012 0.00006 0.00008 0.00026 0.00023 0.00043 0.00016 0.00035 -0.00014 -0.00028 -0.00010 -0.00024 0.00060 0.00098 0.00053 0.00091 -0.00003 0.00013 0.00019 -0.00002 0.00114 0.00140 -0.00175 -0.00148 -0.00027 -0.00007 -0.00044 -0.00025 0.00026 0.00000 0.00049 0.00023 -0.00025 -0.00014 -0.00041 -0.00031 -0.00037 -0.00010 -0.00075 -0.00048 -0.00159 -0.00178 -0.00165 -0.00120 -0.00138 -0.00126 0.00032 0.00031 0.00009 0.00008 0.00039 0.00035 0.00030 0.00026 0.00072 0.00092 0.00081 0.00101 -0.00009 -0.00036 -0.00005 -0.00032 0.00015 -0.00039 0.00018 0.00011 -0.00043 0.00014 -0.00030 -0.00015 -0.00005 0.00010 0.00000 0.00008 0.00000 0.00008 -0.00002 -0.00009 -0.00017 -0.00024 3.45207 2.63375 1.88236 2.37688 2.70738 2.76774 2.64303 2.53802 2.63892 2.64595 1.92275 1.91520 2.73216 2.70749 2.71592 2.63519 2.85532 2.67442 2.65799 2.81667 2.70580 2.86278 2.06664 2.68838 2.08100 2.08212 2.09441 2.63920 2.06065 2.66741 2.06898 2.08418 2.08634 2.08686 1.89717 1.83858 2.34107 2.08796 1.84732 2.05847 2.11526 2.03953 1.82431 2.36502 2.08828 1.95677 2.08397 2.24193 2.06382 2.12844 2.08920 1.95371 2.19175 2.13767 2.09003 2.09344 2.09903 2.05825 2.15000 2.07471 2.16543 2.04644 2.07097 2.19202 2.05527 2.03562 1.96106 1.89706 1.96375 1.89095 1.89366 1.85300 2.02205 2.10683 2.15421 2.11778 2.07857 2.08564 1.93293 1.93304 1.95223 1.90166 1.89354 1.84774 2.07924 2.04962 2.15336 2.12183 1.97202 2.18809 -0.10530 3.08715 -0.08155 2.94048 2.86233 -0.39882 0.07993 -3.09324 -2.89875 0.21126 -3.08311 -0.00464 -0.16120 2.91727 -0.04026 3.13647 -0.01538 3.13709 -3.06921 0.04645 -0.33293 2.78273 0.06373 -3.08835 -2.98153 0.14958 -0.05068 3.11658 2.95766 -0.15826 -0.12858 3.05274 2.97565 -0.12622 0.03332 -3.13690 -3.04662 0.06635 -0.58897 -2.68157 1.55452 2.48861 0.39601 -1.65108 3.09160 -0.03525 -0.03803 3.11830 0.00286 -3.11554 3.10460 -0.01380 -0.75110 2.44364 2.43042 -0.65802 0.04827 -3.06432 -3.11549 0.05510 -2.98729 1.18401 -0.87272 0.17770 -1.93418 2.29228 -3.04983 0.03888 0.06817 -3.12631 3.13183 -0.05833 -0.02495 3.06808 3.13709 0.04329 0.04859 -3.04520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.004929 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 18 19 20 32 20 7 8 9 8 10 14 30 31 10 14 11 13 15 16 12 20 13 18 21 17 22 23 24 19 25 19 26 27 28 29 1.8269 1.3937 0.9961 1.2578 1.4327 1.4645 1.3986 1.3431 1.3964 1.4001 1.0175 1.0135 1.4458 1.4327 1.4372 1.3945 1.511 1.4153 1.4065 1.4906 1.4319 1.5149 1.0936 1.4226 1.1012 1.1018 1.1083 1.3966 1.0905 1.4115 1.0949 1.1029 1.1041 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 20 7 7 8 8 14 14 30 4 4 10 4 4 5 4 4 13 5 5 7 8 8 12 11 11 13 9 9 12 6 6 7 9 9 9 22 22 23 10 10 19 14 14 19 12 12 12 27 27 28 1 1 16 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 32 8 9 9 10 30 31 31 10 14 14 5 11 11 13 15 15 7 16 16 12 20 20 13 18 18 12 21 21 7 17 17 22 23 24 23 24 24 19 25 25 19 26 26 27 28 29 28 29 29 16 17 17 3 11 11 108.7123 105.3439 134.1274 119.6366 105.8399 117.9625 121.2144 116.8749 104.5238 135.498 119.6573 112.1179 119.403 128.45 118.2428 121.9484 119.7094 111.9391 125.586 122.4718 119.748 119.9389 120.2739 117.9299 123.1974 118.8596 124.068 117.2575 118.6544 125.5857 117.7676 116.6308 112.359 108.6934 112.5239 108.336 108.4968 106.1706 115.8545 120.7145 123.4252 121.3341 119.0969 119.4999 110.7473 110.7588 111.8654 108.9312 108.4853 105.8867 119.1282 117.432 123.3841 121.5822 112.9818 125.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 32 32 8 8 9 9 7 7 9 9 7 7 8 8 10 10 8 8 30 30 31 31 4 4 14 14 4 4 10 10 4 4 5 5 4 4 15 15 4 4 4 13 13 13 5 5 7 7 8 8 20 20 8 8 12 12 11 11 18 18 11 11 11 13 13 13 6 6 7 7 10 10 25 25 14 14 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 20 20 7 7 7 7 8 8 8 8 9 9 9 9 8 8 10 10 14 14 14 14 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 12 12 12 12 20 20 20 20 13 13 13 13 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 3 11 10 14 10 14 5 11 5 11 13 15 13 15 4 11 7 16 7 17 7 17 5 16 5 16 6 17 6 17 12 20 12 20 12 21 12 21 22 23 24 22 23 24 19 25 19 25 13 18 13 18 2 3 2 3 9 21 9 21 27 28 29 27 28 29 19 26 19 26 1 17 1 17 1 16 1 -6.038 176.8658 -4.686 168.4528 163.9907 -22.8705 4.5878 -177.2138 -166.0807 12.1178 -176.6838 -0.322 -9.2662 167.0956 -2.3048 179.6993 -0.8922 179.7429 -175.9179 2.5809 -18.9752 159.5236 3.6667 -176.9455 -170.8037 8.5841 -2.9189 178.567 169.4335 -9.0806 -7.3528 174.9173 170.516 -7.2139 1.9303 -179.7254 -174.5155 3.8288 -33.6544 -153.5407 89.1623 142.6554 22.7691 -94.5279 177.1176 -2.0374 -2.1841 178.6608 0.141 -178.5277 177.8632 -0.8055 -43.0757 139.9579 139.2065 -37.76 2.7704 -175.5523 -178.5015 3.1757 -171.1677 67.8614 -50.0134 10.1753 -110.7956 131.3296 -174.7251 2.236 3.9092 -179.1297 179.4405 -3.3461 -1.4298 175.7835 179.743 2.4857 2.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.003470 0.000000 9.086489 2.236849 0.000000 5.899207 4.266377 4.818949 0.000000 5.200908 3.099887 3.959192 2.324831 0.000000 5.117776 7.165893 8.015874 3.208057 4.817402 0.000000 4.510597 4.991023 5.803521 1.431135 2.347889 2.486465 0.000000 6.175411 2.925128 3.513541 1.470258 1.343153 4.551596 2.309136 0.000000 7.068055 4.995343 5.183519 1.394097 3.607078 3.457751 2.594112 2.483990 0.000000 3.969301 4.400825 5.331282 2.287116 1.404759 3.786073 1.448032 2.207281 3.652759 0.000000 7.583791 2.348768 2.428103 2.484986 2.516899 5.664083 3.650609 1.427655 2.859105 3.616116 0.000000 8.514656 3.456265 3.118539 2.818946 3.724175 5.769623 4.218860 2.437530 2.469159 4.589208 1.386656 0.000000 8.261607 4.639934 4.479003 2.381581 4.117351 4.801575 3.778473 2.797755 1.383155 4.572723 2.426327 1.425277 0.000000 4.004894 6.307535 7.215211 2.634808 3.659562 1.419919 1.414904 3.710668 3.421872 2.467054 5.014983 5.439790 4.757822 0.000000 7.272287 6.466418 6.619376 2.512397 4.795118 2.913278 3.159534 3.848188 1.485532 4.483479 4.338037 3.820199 2.490012 3.403507 0.000000 2.683797 5.397327 6.417332 3.631715 2.518848 4.297371 2.492397 3.574204 4.959248 1.404447 4.948764 5.981796 5.955939 2.880685 5.596437 0.000000 2.686731 7.019055 8.026664 3.822834 4.177070 2.437692 2.417516 4.621971 4.761014 2.786333 6.020072 6.632499 6.073844 1.404408 4.744966 2.455929 0.000000 9.961400 3.925894 3.099024 4.302775 5.013508 7.168878 5.703847 3.813440 3.806220 6.009359 2.505935 1.486730 2.513789 6.914074 4.998012 7.384787 8.117316 0.000000 1.728351 6.617516 7.660252 4.174899 3.715219 3.727706 2.783804 4.540620 5.353479 2.370186 5.964944 6.827651 6.540909 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0.90749 1.10752 0.90868 -0.07256 0.25154 0.28684 1.15921 0.83112 0.82801 0.79849 0.99535 1.00258 1.11619 0.19938 0.26876 0.44080 1.17419 0.81401 0.74678 0.31059 0.81286 0.91787 0.89866 -0.06103 0.03856 0.23424 1.17443 0.81377 0.77602 0.33328 0.92475 0.78853 0.83540 -0.09735 0.19518 0.20964 1.17437 0.81405 0.76751 0.28462 0.93497 0.84300 0.79053 -0.04593 -0.09626 0.17087 1.17437 0.81388 0.76568 0.40007 0.89516 0.89146 0.80366 -0.09913 0.06220 0.22389 1.17416 0.81383 0.74491 0.46524 0.89842 0.91447 0.85759 -0.01882 -0.15609 0.21579 1.17438 0.81384 0.76077 0.37188 0.92588 0.92253 0.74076 -0.11054 -0.16648 0.19695 1.17427 0.81398 0.74227 0.57020 0.91035 0.93057 0.81888 0.11445 0.20801 0.26274 1.17436 0.81394 0.76329 0.33377 0.93848 0.82649 0.81512 -0.16260 -0.04781 0.19486 1.17414 0.81426 0.72344 0.72541 0.94825 0.88368 0.92537 0.20662 0.16866 0.22624 1.17425 0.81406 0.74212 0.54924 0.89576 0.94840 0.81915 0.03802 0.19849 0.22619 1.17424 0.81408 0.73942 0.53606 0.91905 0.89613 0.84931 0.13586 0.09153 0.24846 1.17412 0.81429 0.72024 0.73897 0.87575 0.95036 0.93401 0.15114 0.24809 0.22978 1.17437 0.81393 0.75425 0.60560 0.83921 0.91938 0.83851 -0.04833 -0.03385 0.24060 1.17452 0.81375 0.80299 0.26261 0.82844 0.87483 0.78287 0.14837 0.15294 0.10398 0.51586 0.23690 0.50102 0.21669 0.50831 0.24349 0.51141 0.26474 0.50903 0.20920 0.51337 0.24072 0.51271 0.25976 0.50214 0.21914 0.50688 0.24839 0.50257 0.19884 0.50452 0.20197 0.47113 0.14940 -0.2082 6.3653 -2.6622 6.9027 -123.0549 -107.8128 -124.9330 4.9887 0.7049 0.5666 -4.4546 10.7874 -6.3327 4.9887 0.7049 0.5666 -121.3647 15.9409 -26.1910 -42.6850 70.3286 -54.2801 -35.5795 7.3322 -33.4305 -32.6734 -6585.8117 -2006.7952 -286.4322 274.1730 -157.6280 263.2174 57.6935 -199.1848 20.0271 -1359.9368 -1149.4775 -399.8874 49.6125 -45.4977 85.6085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860379 0.000000 9.353511 2.315244 0.000000 6.014816 4.290964 4.898962 0.000000 5.287226 2.925070 4.123127 2.330204 0.000000 5.179016 7.240859 8.161637 3.272519 4.857189 0.000000 4.626631 4.949500 5.923512 1.432674 2.355641 2.519461 0.000000 6.267192 2.904540 3.630186 1.464492 1.343106 4.600048 2.303840 0.000000 7.208764 5.073895 5.194436 1.398648 3.612168 3.557502 2.607507 2.475221 0.000000 4.081791 4.242853 5.478556 2.276354 1.396449 3.803462 1.445792 2.185837 3.651811 0.000000 7.675294 2.405463 2.444184 2.505404 2.504045 5.752348 3.664791 1.437223 2.873781 3.598564 0.000000 8.648229 3.606903 3.021342 2.859109 3.735514 5.897534 4.257698 2.459651 2.496403 4.598083 1.406499 0.000000 8.396911 4.767825 4.409707 2.397209 4.113813 4.923289 3.798463 2.790386 1.394466 4.567116 2.432144 1.431924 0.000000 4.123607 6.292986 7.349408 2.652023 3.684483 1.400121 1.432724 3.722833 3.451387 2.488562 5.048981 5.499480 4.799840 0.000000 7.463804 6.568789 6.652004 2.544767 4.839418 3.029606 3.205763 3.871169 1.510982 4.526621 4.378446 3.860574 2.513181 3.455203 0.000000 2.787794 5.167038 6.577415 3.638002 2.500641 4.313370 2.508069 3.557969 4.981503 1.415264 4.928311 5.996279 5.967401 2.920708 5.671753 0.000000 2.775943 6.920794 8.172957 3.839389 4.178909 2.416651 2.429782 4.621250 4.802798 2.793022 6.036744 6.685427 6.120240 1.422638 4.828849 2.472345 0.000000 10.123465 4.181856 2.929024 4.370518 5.062719 7.325578 5.772222 3.876011 3.850622 6.052006 2.570273 1.514881 2.537569 7.001741 5.040659 7.429845 8.199656 0.000000 1.826857 6.438469 7.825359 4.190792 3.710591 3.722041 2.801174 4.536057 5.392049 2.382730 5.966051 6.865846 6.575513 2.470813 5.733714 1.396610 1.411547 8.356562 0.000000 8.293783 1.393658 1.257776 3.871680 3.029389 7.081075 4.827038 2.534907 4.364223 4.375867 1.490574 2.512743 3.809712 6.241400 5.867663 5.510507 7.053360 2.987503 6.731432 0.000000 9.319569 5.720546 5.107663 3.376127 5.200516 5.454904 4.714165 3.882107 2.130128 5.598832 3.417916 2.179057 1.093626 5.557111 2.667040 6.982385 6.926220 2.713196 7.501573 4.685326 0.000000 6.771683 6.984977 7.160572 2.749977 4.849962 2.526650 2.953553 4.126263 2.182128 4.285874 4.889708 4.599531 3.366742 2.928358 1.101216 5.246315 4.171654 5.871651 5.133963 6.347583 3.632795 0.000000 8.442015 7.120694 6.859442 3.390802 5.613114 4.041785 4.202275 4.547403 2.136409 5.443717 4.791873 4.005122 2.598885 4.507699 1.101821 6.619267 5.847107 4.937744 6.727446 6.245978 2.328376 1.786084 0.000000 7.710451 7.022545 7.307587 3.095176 5.407466 2.818227 3.610402 4.460139 2.189620 5.005922 4.972434 4.433485 3.100008 3.590099 1.108314 6.092243 4.970630 5.551716 6.020704 6.449813 3.149283 1.793166 1.767075 0.000000 2.967018 5.093611 6.588211 4.454126 2.792133 5.401269 3.493853 4.057086 5.824809 2.183700 5.294398 6.502089 6.674447 4.010280 6.639656 1.090451 3.471602 7.851349 2.194861 5.594560 7.725081 6.248973 7.548957 7.102905 0.000000 2.871855 7.981976 9.251364 4.787242 5.271132 2.622921 3.428040 5.674583 5.608742 3.886161 7.073888 7.645498 6.970181 2.176571 5.396489 3.445862 1.094852 9.155061 2.170985 8.126354 7.695708 4.663014 6.388414 5.403697 4.356469 0.000000 10.762034 5.215237 4.018947 4.822129 5.895317 7.480062 6.254496 4.623816 4.004724 6.743741 3.465168 2.166822 2.614058 7.357040 4.937777 8.149962 8.644962 1.102944 8.959275 4.065727 2.333510 5.867991 4.649153 5.354550 8.668346 9.533055 0.000000 10.450221 4.398927 2.609746 4.908615 5.332815 7.971134 6.260647 4.271210 4.464292 6.403452 2.949198 2.167814 3.209992 7.547645 5.635484 7.730618 8.677600 1.104062 8.729409 3.069758 3.367587 6.356106 5.449459 6.291273 8.062709 9.664689 1.795988 0.000000 10.467767 3.837955 2.762066 4.903231 5.313846 7.872461 6.250536 4.232714 4.563540 6.400818 2.855699 2.181825 3.342271 7.502386 5.828672 7.740705 8.653971 1.104289 8.734027 2.863264 3.597281 6.684765 5.834520 6.218973 8.081244 9.625127 1.791168 1.762353 0.000000 5.142007 8.153838 9.156172 4.277465 5.720200 1.017459 3.406353 5.570362 4.554968 4.560978 6.753638 6.910234 5.912820 2.081226 3.886465 4.826000 2.565841 8.329435 3.970636 8.059238 6.390175 3.305088 4.823084 3.554952 5.894324 2.325964 8.454702 8.984138 8.866024 0.000000 6.091548 7.101512 7.913805 3.106557 5.017057 1.013469 2.794869 4.504228 3.071456 4.185324 5.470993 5.418593 4.346498 2.111446 2.438737 4.936226 3.328449 6.766185 4.543824 6.860126 4.767647 2.279711 3.437868 1.954669 6.007755 3.605699 6.813481 7.494664 7.301985 1.730492 0.000000 8.483449 0.996089 2.377757 5.257214 3.731138 8.209502 5.877993 3.840044 6.023325 5.059890 3.259837 4.382163 5.635354 7.219785 7.525118 5.852670 7.768453 4.720455 7.175364 1.955810 6.542775 7.934032 8.036078 8.002380 5.623061 8.832407 5.783758 4.786607 4.259782 9.112563 8.092220 0.000000 0.5562913 0.1876181 0.1434722 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9637 LenP2D= 31359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.07D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1313.86625758690 -1313.77235158215 0.093906004753 -1314.09863468397 -0.326283101822 -1314.14291945714 -0.044284773174 -1314.27117366982 -0.128254212679 -1314.27874649077 -0.007572820946 -1314.27985672611 -0.001110235336 -1314.28022020869 -0.000363482583 -1314.28025973326 -0.000039524574 -1314.28026280406 -0.000003070800 -1314.28019448936 0.000068314698 -1314.28019468454 -0.000000195178 -1314.28019472531 -0.000000040772 -1314.28019507155 -0.000000346233 -1314.28019508488 -0.000000013330 -1314.28019508546 -0.000000000585 -1314.28019508567 -0.000000000206 -1314.28019508565 0.000000000020 -1314.28019508568 -0.000000000036 -1314.28019509 19 1.309771891362e+03 -6.300083220685e+03 2.068595888080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.19183560e-02 2.50429314e+00 -1.04739145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039407055 -0.021083912 0.006507490 0.015736720 -0.009879289 -0.023639499 -0.050203184 -0.013395389 0.045547749 0.003553258 -0.005789649 -0.000361324 0.000972175 -0.006179197 0.000511292 0.003871112 -0.007967872 -0.004417438 -0.007685426 -0.009605479 0.004525492 0.013225961 0.008046605 0.000365344 -0.000369619 -0.002777850 -0.002369647 -0.018252271 0.008732802 -0.003628279 0.011402503 -0.002807414 0.003155951 0.000890537 0.007213383 0.001233517 -0.005927277 -0.001115049 0.000176594 -0.002739008 0.019035732 -0.001224445 0.010902567 0.012547793 0.011144525 -0.010809797 -0.008617853 0.000338361 0.000469628 0.000423728 0.001166753 -0.020627378 -0.004742453 0.003114826 -0.017843204 0.013311433 -0.002706796 0.030629945 0.005978107 -0.028273578 0.001025319 0.002462380 0.001802939 -0.001775988 -0.001024375 -0.005023276 -0.004889485 -0.002198346 -0.002206306 0.001985815 0.002449961 -0.002282015 0.000567185 -0.001065942 -0.000064163 0.002939200 0.002472429 -0.001890421 0.002123536 0.004567626 0.000203672 0.002171454 0.001427521 -0.002015802 -0.000974943 -0.000225642 -0.003656379 0.008326285 0.002170319 0.002138746 -0.007202048 0.004360471 -0.001534966 -0.000900627 0.003275422 0.003361081 0.050203184 0.011646083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.29457137622 -1314.29458401469 -0.000012638468 -1314.29458368535 0.000000329341 -1314.29458406223 -0.000000376882 -1314.29458406786 -0.000000005630 -1314.29458406982 -0.000000001958 -1314.29458407004 -0.000000000215 -1314.29458407004 -0.000000000005 -1314.29458407 8 1.309018773042e+03 -6.269114617331e+03 2.053586914878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696310 -18.803746 -18.762604 -14.092471 -14.027506 -13.988061 -10.038609 -9.987292 -9.983465 -9.979596 -9.964349 -9.957540 -9.948014 -9.941824 -9.938770 -9.929763 -9.924687 -9.913437 -9.903918 -9.900468 -9.175359 -7.001100 -6.987394 -6.987068 -1.013131 -0.953676 -0.930365 -0.862996 -0.849613 -0.797666 -0.785393 -0.744129 -0.736590 -0.693328 -0.675601 -0.669722 -0.644042 -0.607310 -0.585689 -0.573223 -0.553242 -0.537266 -0.514920 -0.492615 -0.481403 -0.459976 -0.448189 -0.435767 -0.431372 -0.418497 -0.409698 -0.407608 -0.405660 -0.396184 -0.392705 -0.382016 -0.375873 -0.369028 -0.351980 -0.350364 -0.343833 -0.342010 -0.338589 -0.327660 -0.315435 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69631 -18.80375 -18.76260 -14.09247 -14.02751 -13.98806 -10.03861 -9.98729 -9.98347 -9.97960 -9.96435 -9.95754 -9.94801 -9.94182 -9.93877 -9.92976 -9.92469 -9.91344 -9.90392 -9.90047 -9.17536 -7.00110 -6.98739 -6.98707 -1.01313 -0.95368 -0.93036 -0.86300 -0.84961 -0.79767 -0.78539 -0.74413 -0.73659 -0.69333 -0.67560 -0.66972 -0.64404 -0.60731 -0.58569 -0.57322 -0.55324 -0.53727 -0.51492 -0.49261 -0.48140 -0.45998 -0.44819 -0.43577 -0.43137 -0.41850 -0.40970 -0.40761 -0.40566 -0.39618 -0.39271 -0.38202 -0.37587 -0.36903 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97460 1.01025 1.08733 0.92917 1.78725 1.79813 1.80222 0.22856 0.22769 0.22796 0.72544 0.86419 0.91004 0.67546 0.87750 0.98030 1.13239 0.85933 0.95782 0.89204 1.22382 1.02872 1.18689 0.43315 0.23958 0.43009 1.13254 0.85916 0.97430 0.86981 1.03999 1.24973 1.08334 0.24780 0.42944 0.36394 1.15926 0.83092 0.82953 0.75878 0.97437 0.99092 1.10008 0.13249 0.11258 0.41635 1.15978 0.83021 0.88705 0.78047 0.91121 1.10483 0.90306 -0.07091 0.24063 0.28205 1.15904 0.83136 0.81224 0.77136 0.98950 0.98570 1.17681 0.22004 0.23878 0.49957 1.17420 0.81402 0.74570 0.31646 0.80381 0.91261 0.90707 -0.07232 0.03752 0.24133 1.17442 0.81378 0.77424 0.33619 0.92307 0.79157 0.83580 -0.09987 0.17897 0.21130 1.17440 0.81407 0.76551 0.30552 0.92515 0.83581 0.79108 -0.04657 -0.09159 0.17648 1.17437 0.81387 0.76560 0.40827 0.89461 0.89239 0.80490 -0.09098 0.05339 0.22572 1.17422 0.81387 0.74251 0.50161 0.89321 0.90311 0.84850 -0.02683 -0.12834 0.22255 1.17444 0.81384 0.76024 0.40258 0.91843 0.91378 0.72875 -0.11587 -0.16580 0.19107 1.17429 0.81400 0.74315 0.57305 0.90325 0.92872 0.81565 0.10933 0.20154 0.26838 1.17438 0.81399 0.76209 0.33540 0.93036 0.83028 0.80739 -0.21048 -0.03106 0.17739 1.17416 0.81429 0.72265 0.74082 0.94647 0.87663 0.92177 0.22844 0.16754 0.21607 1.17427 0.81409 0.74301 0.55559 0.88621 0.94847 0.81640 0.04408 0.20200 0.23221 1.17425 0.81412 0.73837 0.55290 0.91014 0.89164 0.85151 0.12484 0.09409 0.26145 1.17417 0.81429 0.72313 0.73302 0.86025 0.93975 0.93951 0.14545 0.21876 0.24137 1.17450 0.81394 0.75038 0.64730 0.80413 0.89877 0.82808 -0.03788 -0.06429 0.24461 1.17461 0.81378 0.80034 0.29624 0.83302 0.85571 0.75426 0.12230 0.14561 0.13425 0.51478 0.24709 0.50483 0.21675 0.50834 0.23913 0.50965 0.26778 0.50794 0.20909 0.51080 0.25105 0.51219 0.27500 0.50263 0.22603 0.50616 0.25239 0.49502 0.18947 0.49767 0.19257 0.47373 0.14732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.073952 -0.383831 -0.250039 -0.305289 -0.028388 -0.684391 0.119606 0.060517 0.350148 0.057859 0.055590 0.378541 -0.531365 0.410258 -0.808841 -0.416333 -0.413304 -0.789694 -0.059537 0.069887 0.238122 0.278418 0.252538 0.222566 0.282967 0.238141 0.212811 0.271341 0.241448 0.315508 0.309755 0.378943 0.00000 -1.75765293e-01 2.86686497e+00 -7.26765957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4468 7.2868 -1.8473 7.5306 -128.6422 -103.9172 -126.1477 7.8263 0.1559 0.6998 -9.0732 15.6519 -6.5787 7.8263 0.1559 0.6998 -119.3679 34.2173 -13.1362 -42.7694 86.0848 -44.0195 -43.2612 5.6656 -24.3721 -25.7342 -6916.6372 -2004.5362 -254.3294 339.1601 -162.1971 346.4426 28.6076 -182.8142 5.8915 -1390.9398 -1174.2840 -423.4714 39.2847 -47.8028 92.6912 0 -1314.2945841 9.492E-9 2.362E-5 -6.7457051,11.6367744,-4.8910694,5.818652,0.1158853,0.520249 C01 [X(C14H12Cl1N3O2)] -0.1757653 2.866865 -0.726766 @ -0.000002090 -0.000003229 0.000001326 0.000010307 -0.000018461 -0.000025791 0.000005230 -0.000000024 -0.000018990 0.000033653 0.000052041 -0.000006314 -0.000002819 0.000008169 0.000021712 0.000011494 0.000007635 0.000030763 -0.000013494 -0.000006925 0.000011409 -0.000055442 -0.000042562 -0.000012640 0.000010489 -0.000030134 -0.000006933 0.000031909 0.000005841 -0.000013266 0.000017557 -0.000041156 -0.000014034 0.000033444 0.000102389 -0.000001097 -0.000034020 -0.000044254 0.000007271 -0.000015392 0.000003655 -0.000011138 0.000007686 0.000014245 0.000012617 0.000007146 -0.000015372 0.000008097 0.000013564 -0.000020518 0.000001892 -0.000050118 0.000048336 0.000045437 -0.000026811 0.000018492 -0.000007785 -0.000007836 0.000069588 0.000047543 0.000011477 0.000003472 0.000000070 -0.000003973 -0.000004456 0.000002618 0.000001426 0.000001933 -0.000013533 -0.000006119 -0.000005543 -0.000008224 -0.000004497 0.000001180 -0.000000359 -0.000001654 -0.000004074 0.000003367 0.000020823 -0.000018817 -0.000018987 0.000009892 -0.000030928 -0.000018456 0.000000183 -0.000022570 -0.000000868 -0.000000159 -0.000013145 -0.000017389 0.000014471 -0.000011186 -0.000007862 -0.000016326 -0.000003622 0.000009545 277.6216999999998 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000202407 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6216999999998 0 1 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17223.inp" -scrdir="/scratch/" chk=000202407-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000054 0.049516 0.010908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.792458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.2143437498 232 540 232 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860379 0.000000 9.353510 2.315245 0.000000 6.014816 4.290964 4.898962 0.000000 5.287225 2.925070 4.123128 2.330204 0.000000 5.179016 7.240859 8.161637 3.272519 4.857189 0.000000 4.626631 4.949500 5.923512 1.432674 2.355641 2.519461 0.000000 6.267192 2.904540 3.630186 1.464492 1.343106 4.600049 2.303840 0.000000 7.208764 5.073896 5.194436 1.398649 3.612169 3.557503 2.607508 2.475222 0.000000 4.081791 4.242852 5.478556 2.276354 1.396448 3.803463 1.445793 2.185837 3.651811 0.000000 7.675294 2.405463 2.444184 2.505405 2.504045 5.752349 3.664790 1.437223 2.873781 3.598564 0.000000 8.648228 3.606903 3.021341 2.859109 3.735514 5.897534 4.257697 2.459651 2.496403 4.598082 1.406498 0.000000 8.396911 4.767825 4.409707 2.397209 4.113813 4.923289 3.798462 2.790385 1.394465 4.567115 2.432144 1.431924 0.000000 4.123607 6.292986 7.349408 2.652023 3.684482 1.400121 1.432724 3.722834 3.451388 2.488562 5.048981 5.499480 4.799840 0.000000 7.463805 6.568790 6.652005 2.544768 4.839418 3.029606 3.205762 3.871169 1.510982 4.526621 4.378446 3.860574 2.513181 3.455203 0.000000 2.787794 5.167038 6.577415 3.638002 2.500640 4.313370 2.508069 3.557969 4.981504 1.415263 4.928311 5.996278 5.967400 2.920708 5.671753 0.000000 2.775943 6.920794 8.172957 3.839388 4.178908 2.416651 2.429783 4.621250 4.802799 2.793022 6.036744 6.685427 6.120239 1.422637 4.828849 2.472344 0.000000 10.123465 4.181857 2.929024 4.370518 5.062719 7.325578 5.772222 3.876011 3.850621 6.052006 2.570273 1.514881 2.537570 7.001742 5.040660 7.429845 8.199656 0.000000 1.826857 6.438468 7.825359 4.190792 3.710591 3.722041 2.801174 4.536057 5.392050 2.382730 5.966051 6.865845 6.575513 2.470813 5.733714 1.396610 1.411547 8.356562 0.000000 8.293783 1.393658 1.257776 3.871681 3.029390 7.081075 4.827038 2.534907 4.364224 4.375867 1.490574 2.512742 3.809712 6.241400 5.867664 5.510507 7.053360 2.987503 6.731432 0.000000 9.319569 5.720546 5.107663 3.376128 5.200516 5.454905 4.714165 3.882108 2.130127 5.598832 3.417916 2.179057 1.093627 5.557112 2.667041 6.982385 6.926220 2.713196 7.501573 4.685327 0.000000 6.771683 6.984977 7.160572 2.749976 4.849962 2.526650 2.953553 4.126263 2.182127 4.285874 4.889707 4.599530 3.366741 2.928359 1.101216 5.246314 4.171654 5.871651 5.133963 6.347583 3.632794 0.000000 8.442015 7.120694 6.859441 3.390801 5.613113 4.041784 4.202274 4.547403 2.136408 5.443717 4.791872 4.005122 2.598885 4.507699 1.101821 6.619266 5.847106 4.937744 6.727445 6.245977 2.328377 1.786083 0.000000 7.710451 7.022545 7.307587 3.095176 5.407466 2.818227 3.610401 4.460139 2.189619 5.005922 4.972433 4.433485 3.100008 3.590099 1.108313 6.092243 4.970630 5.551716 6.020704 6.449813 3.149284 1.793166 1.767075 0.000000 2.967017 5.093610 6.588211 4.454125 2.792133 5.401268 3.493854 4.057086 5.824809 2.183700 5.294398 6.502088 6.674446 4.010280 6.639656 1.090451 3.471602 7.851349 2.194861 5.594560 7.725081 6.248972 7.548956 7.102904 0.000000 2.871856 7.981976 9.251364 4.787242 5.271132 2.622921 3.428041 5.674584 5.608743 3.886161 7.073888 7.645498 6.970180 2.176571 5.396488 3.445863 1.094852 9.155061 2.170986 8.126355 7.695708 4.663015 6.388413 5.403696 4.356469 0.000000 10.762034 5.215238 4.018947 4.822129 5.895317 7.480063 6.254496 4.623816 4.004723 6.743741 3.465168 2.166823 2.614058 7.357040 4.937777 8.149962 8.644963 1.102944 8.959275 4.065727 2.333510 5.867991 4.649154 5.354551 8.668346 9.533056 0.000000 10.450220 4.398927 2.609746 4.908616 5.332816 7.971134 6.260647 4.271210 4.464292 6.403452 2.949199 2.167814 3.209993 7.547645 5.635484 7.730618 8.677600 1.104061 8.729409 3.069758 3.367587 6.356106 5.449459 6.291273 8.062709 9.664690 1.795988 0.000000 10.467766 3.837955 2.762066 4.903231 5.313846 7.872461 6.250535 4.232714 4.563539 6.400818 2.855699 2.181825 3.342271 7.502386 5.828672 7.740704 8.653970 1.104290 8.734027 2.863264 3.597281 6.684764 5.834519 6.218972 8.081244 9.625127 1.791168 1.762352 0.000000 5.142007 8.153839 9.156173 4.277465 5.720200 1.017459 3.406354 5.570363 4.554968 4.560979 6.753638 6.910234 5.912820 2.081226 3.886465 4.826000 2.565841 8.329436 3.970636 8.059238 6.390175 3.305088 4.823084 3.554952 5.894324 2.325964 8.454703 8.984138 8.866024 0.000000 6.091549 7.101512 7.913805 3.106557 5.017056 1.013469 2.794868 4.504228 3.071457 4.185325 5.470993 5.418593 4.346497 2.111446 2.438737 4.936226 3.328449 6.766186 4.543824 6.860126 4.767647 2.279711 3.437868 1.954669 6.007755 3.605699 6.813482 7.494664 7.301984 1.730493 0.000000 8.483449 0.996089 2.377758 5.257215 3.731139 8.209502 5.877994 3.840045 6.023325 5.059890 3.259838 4.382163 5.635355 7.219786 7.525119 5.852670 7.768453 4.720456 7.175364 1.955811 6.542775 7.934033 8.036078 8.002381 5.623061 8.832408 5.783759 4.786607 4.259783 9.112564 8.092220 0.000000 C14H12ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:18,15,13,17,16,12,9,19,14,10,11,7,8,20,1,6,5,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1/rA:32ClOO1NN2NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s5s7;s8;s11;s9s12;s6s7;s9;s10;s14;s12;s1s16s17;s2s3s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562912 0.1876181 0.1434722 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9637 LenP2D= 31359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.07D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1313.88245300572 -1313.69591343868 0.186539567033 -1314.06288506961 -0.366971630926 -1314.19289553764 -0.130010468029 -1314.27831450878 -0.085418971138 -1314.29101618940 -0.012701680623 -1314.29401674090 -0.003000551499 -1314.29452955387 -0.000512812973 -1314.29458990247 -0.000060348596 -1314.29459484541 -0.000004942945 -1314.29456411716 0.000030728249 -1314.29456434761 -0.000000230442 -1314.29456442752 -0.000000079910 -1314.29456461600 -0.000000188480 -1314.29456464273 -0.000000026739 -1314.29456464420 -0.000000001470 -1314.29456464434 -0.000000000136 -1314.29456464435 -0.000000000013 -1314.29456464434 0.000000000014 -1314.29456464 19 1.309018751520e+03 -6.269114345727e+03 2.053586685813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.19D-14 1.01D-09 XBig12= 9.83D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.19D-14 1.01D-09 XBig12= 2.50D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 1.19D-14 1.01D-09 XBig12= 1.17D+00 1.31D-01. 96 vectors produced by pass 3 Test12= 1.19D-14 1.01D-09 XBig12= 1.11D-03 3.23D-03. 77 vectors produced by pass 4 Test12= 1.19D-14 1.01D-09 XBig12= 2.77D-07 3.29D-05. 17 vectors produced by pass 5 Test12= 1.19D-14 1.01D-09 XBig12= 3.97D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.01D-09 XBig12= 5.69D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.236 9.651 220.565 -5.803 4.402 89.447 647.761 25.552 485.025 -24.571 20.872 153.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2602.900S Tue Nov 7 20:52:26 2017 -100.69633 -18.80374 -18.76260 -14.09247 -14.02750 -13.98806 -10.03861 -9.98729 -9.98347 -9.97960 -9.96435 -9.95754 -9.94801 -9.94183 -9.93877 -9.92976 -9.92469 -9.91344 -9.90392 -9.90046 -9.17537 -7.00112 -6.98741 -6.98708 -1.01313 -0.95368 -0.93036 -0.86300 -0.84962 -0.79767 -0.78539 -0.74413 -0.73659 -0.69333 -0.67560 -0.66972 -0.64404 -0.60731 -0.58569 -0.57322 -0.55324 -0.53727 -0.51492 -0.49262 -0.48140 -0.45998 -0.44819 -0.43577 -0.43138 -0.41850 -0.40970 -0.40761 -0.40566 -0.39618 -0.39270 -0.38201 -0.37587 -0.36903 -0.35198 -0.35037 -0.34383 -0.34201 -0.33859 -0.32766 -0.31544 -0.30220 -0.28528 -0.26865 -0.26312 -0.25572 -0.23185 -0.22161 -0.21993 -0.20279 -0.17771 -0.09898 -0.05898 -0.03858 -0.01760 -0.01043 -0.00639 0.02779 0.04531 0.06671 0.07107 0.07502 0.09063 0.09871 0.10438 0.10791 0.10911 0.12551 0.13410 0.14622 0.14805 0.15509 0.16179 0.16542 0.17206 0.17845 0.18323 0.19416 0.20561 0.21078 0.21813 0.22853 0.23824 0.23972 0.24397 0.25251 0.25655 0.26735 0.27169 0.28109 0.28563 0.29687 0.29781 0.31312 0.31743 0.32754 0.33205 0.33375 0.33882 0.35049 0.35746 0.36249 0.36925 0.37394 0.37701 0.38006 0.39722 0.40022 0.40404 0.40537 0.41231 0.41955 0.42727 0.43612 0.44579 0.45131 0.45712 0.46112 0.46723 0.48551 0.51533 0.52435 0.53090 0.53593 0.54827 0.55612 0.57855 0.58517 0.60099 0.60246 0.60908 0.62968 0.63573 0.63907 0.65663 0.66406 0.68724 0.69691 0.70156 0.71472 0.73610 0.75097 0.76683 0.78000 0.78655 0.80964 0.81538 0.82664 0.84484 0.87168 0.87810 0.89398 0.91748 0.93188 0.96171 0.97608 0.97952 0.98961 0.99338 1.01575 1.03697 1.05116 1.05242 1.07119 1.09308 1.09796 1.10964 1.11617 1.13005 1.13986 1.16148 1.17782 1.18410 1.19491 1.26759 1.29821 1.32118 1.33591 1.37300 1.45057 1.46273 1.55565 1.57718 1.71712 5.88183 5.91632 5.91913 8.83059 22.26512 22.38193 22.48153 22.52839 22.54135 22.59166 22.60118 22.61390 22.63595 22.65863 22.67936 22.69238 22.76169 22.77394 31.47529 31.49029 31.59303 41.45318 41.55042 217.73540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.073949 -0.383817 -0.250039 -0.305458 -0.028364 -0.684409 0.119900 0.060492 0.350205 0.057600 0.055576 0.378652 -0.531391 0.410352 -0.808728 -0.416270 -0.413355 -0.789670 -0.059601 0.069915 0.238118 0.278381 0.252512 0.222532 0.282956 0.238130 0.212793 0.271313 0.241423 0.315500 0.309759 0.378940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C -0.073949 -0.004877 -0.250039 -0.305458 -0.028364 -0.059150 0.119900 0.060492 0.350205 0.057600 0.055576 0.378652 -0.293273 0.410352 -0.055302 -0.133314 -0.175226 -0.064141 -0.059601 0.069915 0.00000 4.43827312e-01 2.83409747e+00 7.40661868e-01 3.33235796e+02 9.65078885e+00 2.20565173e+02 -5.80347560e+00 4.40183857e+00 8.94471939e+01 -5.2009 -3.4710 -0.0008 0.0008 0.0010 1.9338 38.1017 46.4075 56.6851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0995 46.3623 56.6806 66.8211 99.2721 121.1336 149.3533 189.0932 190.5611 218.5836 229.4429 234.4952 268.1854 271.9533 288.1862 297.9931 320.0458 328.4682 361.2716 393.8014 409.7170 428.5019 455.8569 490.9580 520.3609 532.5766 556.6309 566.7781 578.0612 583.0231 597.3316 620.6716 636.3461 643.4624 685.2269 711.4916 739.0967 768.6440 809.9116 811.5457 841.3012 849.6618 874.6351 951.2174 985.9876 1005.8195 1012.3074 1032.1187 1037.9994 1038.3228 1040.9019 1086.4333 1102.6152 1140.6948 1171.2186 1214.5788 1245.3876 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